2-[(6-ethylpyrimidin-4-yl)sulfanyl]acetic acid

• ChemBase ID: 114097
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: n1c(cc(nc1)CC)SCC(=O)O
• Canonical SMILES: CCc1cc(SCC(=O)O)ncn1
• InChI: InChI=1S/C8H10N2O2S/c1-2-6-3-7(10-5-9-6)13-4-8(11)12/h3,5H,2,4H2,1H3,(H,11,12)
• InChIKey: BCXRJPCSLFRHFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-ethylpyrimidin-4-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(6-ethylpyrimidin-4-yl)sulfanyl]acetic acid
• Synonyms: [(6-ethylpyrimidin-4-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD14631834
• PubChem SID: 162099384
• PubChem CID: 33675936

CALCULATED PROPERTIES

• Acid pKa: 3.467271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8727577
• LogD (pH = 7.4): -2.1458592
• Log P: 0.96908706
• Molar Refractivity: 51.2453 cm^3
• Polarizability: 19.44778 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.803

Product Information

• Purity: 95+%